stm_images Module Reference

Calculation of STM image as post processing of an electronic structure calculation,. More...

Functions/Subroutines
subroutine, public	th_stm_image (qs_env, stm_section, particles, unoccupied_orbs, unoccupied_evals)
	Driver for the calculation of STM image, as post processing of a ground-state electronic structure calculation.

Detailed Description

Calculation of STM image as post processing of an electronic structure calculation,.

History

Started as a copy from the code in qs_scf_post

Author

Joost VandeVondele 7.2008, MI 02.2009

Function/Subroutine Documentation

th_stm_image()

subroutine, public stm_images::th_stm_image	(	type(qs_environment_type), pointer	qs_env,
		type(section_vals_type), pointer	stm_section,
		type(particle_list_type), pointer	particles,
		type(cp_fm_type), dimension(:), intent(in), pointer	unoccupied_orbs,
		type(cp_1d_r_p_type), dimension(:), pointer	unoccupied_evals
	)

Driver for the calculation of STM image, as post processing of a ground-state electronic structure calculation.

Parameters

qs_env	...
stm_section	...
particles	...
unoccupied_orbs	...
unoccupied_evals	...

par History 02.2009 Created [MI]

Author

MI

Note

The Tersoff-Hamman approximation is applied, occupied and a sufficient number of unoccupied eigenstates are needed (depending on the given Bias potential) and should be computed in advance. Unoccupied states are calculated before enetering this module when NLUMO =/ 0

Definition at line 88 of file stm_images.F.

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